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[ CAS No. 36234-66-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 36234-66-9
Chemical Structure| 36234-66-9
Chemical Structure| 36234-66-9
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Product Details of [ 36234-66-9 ]

CAS No. :36234-66-9 MDL No. :MFCD21117211
Formula : C7H8N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :AYSCUQOLIIAARX-UHFFFAOYSA-N
M.W : 168.22 Pubchem ID :21941906
Synonyms :

Calculated chemistry of [ 36234-66-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.37
TPSA : 84.22 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 1.07
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : -0.03
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 1.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.89
Solubility : 2.15 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (Ali) : -2.43
Solubility : 0.625 mg/ml ; 0.00371 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.93
Solubility : 1.99 mg/ml ; 0.0119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.65

Safety of [ 36234-66-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 36234-66-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 36234-66-9 ]
  • Downstream synthetic route of [ 36234-66-9 ]

[ 36234-66-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 24829-91-2 ]
  • [ 17356-08-0 ]
  • [ 36234-66-9 ]
YieldReaction ConditionsOperation in experiment
71% for 15 h; Reflux General procedure: A mixture of 3-bromocyclohexane-1,2-dione 3 (50 mg, 0.26 mmol) and pyridine-4-carbothioamide (24.1 mg, 0.17 mmol) in EtOH (0.69 mL) was heated to reflux and stirred for 15 h. The reaction mixture was diluted with DMSO (0.5 mL) to completely dissolve all solids and the resulting mixture was purified by directly injecting the reaction mixture into a preparatory HPLC (C18, water/acetonitrile/ammonium acetate buffer) to give 2-(pyridin-4-yl)-6,7-dihydrobenzo[d]thiazol-4(5H)-one (30.4 mg, 0.13 mmol, 76percent) (Table 1, entry 1).
47% at 90℃; for 16 h; Int-35 (5.0 g, 26.17 mmol) was dissolved in EtOH (50 mL) and thiourea (1.99 g, 26.17 mmol) was added at rt. Then the mixture was heated at 90 °C for 16 h. After cooling down to rt, the mixture was concentrated under reduced pressure and the residue was diluted with water (50 mL) and extracted with EtOAc (2 x 150 mL). Combined organic layers were washed with water (50 mL), brine (50 mL), dried over anhydrous Na2SO4 and concentrated under reduced pressure. The crude product was purified by colunm chromatography on reversed phase silica gel using water/acetonitrile with 0.01percent formic acid as eluent. 2-Amino-6,7-dihydrobenzo[d]thiazol-4(5H)-one (int-36) was obtained as an off-white solid in 47percent (2.1 g) yield. MS (ESI) mlz 169.01 [M-H].
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 28, p. 3633 - 3635
[2] Patent: WO2018/81612, 2018, A1, . Location in patent: Paragraph 0302
[3] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 19, p. 5879 - 5882
  • 2
  • [ 765-87-7 ]
  • [ 36234-66-9 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 28, p. 3633 - 3635
[2] Patent: WO2018/81612, 2018, A1,
  • 3
  • [ 36234-65-8 ]
  • [ 36234-66-9 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1971, vol. 313, p. 1125 - 1130
  • 4
  • [ 5220-49-5 ]
  • [ 36234-66-9 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1971, vol. 313, p. 1125 - 1130
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